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NCID-ZINC01697785

 MMsINC code: MMs02328251
Type: Neutral
Formula: C8H8N6
SMILES:   n1cnc2nn(C)c(c2c1NC)C#N
InChI:   InChI=1/C8H8N6/c1-10-7-6-5(3-9)14(2)13-8(6)12-4-11-7/h4H,1-2H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=19.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.194 g/mol  logS: -1.84054  SlogP: 0.635884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215209  Sterimol/B1: 2.37529  Sterimol/B2: 2.51333  Sterimol/B3: 3.93319
  Sterimol/B4: 5.99157  Sterimol/L: 11.1581 
 
 Surface and Volume Properties
  Accessible surface: 374.349  Positive charged surface: 274.469  Negative charged surface: 93.7942  Volume: 173.125
  Hydrophobic surface: 203.173  Hydrophilic surface: 171.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.